[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone

C23H30N4O — CID 97192779

IUPAC[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone
SMILESCc1cnccc1N1CCCN(C(=O)c2cccc([C@@H]3CCCNC3)c2)CC1
InChIInChI=1S/C23H30N4O/c1-18-16-25-10-8-22(18)26-11-4-12-27(14-13-26)23(28)20-6-2-5-19(15-20)21-7-3-9-24-17-21/h2,5-6,8,10,15-16,21,24H,3-4,7,9,11-14,17H2,1H3/t21-/m1/s1
InChIKeyOIUDIIHDNHYPMI-OAQYLSRUSA-N
MW378.52 g/mol
LogP3.21
Rot. Bonds3

About [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone

[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone (PubChem CID 97192779) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone
PubChem CID97192779
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone
SMILESCc1cnccc1N1CCCN(C(=O)c2cccc([C@@H]3CCCNC3)c2)CC1
InChIInChI=1S/C23H30N4O/c1-18-16-25-10-8-22(18)26-11-4-12-27(14-13-26)23(28)20-6-2-5-19(15-20)21-7-3-9-24-17-21/h2,5-6,8,10,15-16,21,24H,3-4,7,9,11-14,17H2,1H3/t21-/m1/s1
InChIKeyOIUDIIHDNHYPMI-OAQYLSRUSA-N
XLogP3.21
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 50969950
piperidin-1-yl-(3-piperidin-3-ylphenyl)methanone;hydrochloride
CID 172654432
[3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid
CID 154915059
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70752019
[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 70731187
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 70715380
(1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172659140
N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 119063057
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
CID 70756431
[3-[(3R)-piperidin-3-yl]phenyl]-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethanone
CID 97199073
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 70758507
[4-(1H-imidazol-2-yl)piperidin-1-yl]-(3-pyrrolidin-3-ylphenyl)methanone
CID 70720892

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone?
The IUPAC name of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone (CID 97192779) is [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone.
What is the SMILES notation for [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone?
The canonical SMILES for [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone is Cc1cnccc1N1CCCN(C(=O)c2cccc([C@@H]3CCCNC3)c2)CC1.
What is the InChIKey of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone?
The InChIKey is OIUDIIHDNHYPMI-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30N4O/c1-18-16-25-10-8-22(18)26-11-4-12-27(14-13-26)23(28)20-6-2-5-19(15-20)21-7-3-9-24-17-21/h2,5-6,8,10,15-16,21,24H,3-4,7,9,11-14,17H2,1H3/t21-/m1/s1.
What are the key properties of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone?
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone has a molecular weight of 378.52 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone is sourced from PubChem (CID 97192779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).